C16H18NO4S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T9P9
FormulaC16H18NO4S
IUPAC InChI Key
VSEOEKQKQANRHV-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C16H18NO4S/c1-17-10-12-11-20-15-8-7-14(9-16(15)21-12)22(18,19)13-5-3-2-4-6-13/h2-9,12H,10-11,17H2,1H3/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH2]C[C@@H]1COc2c(O1)cc(cc2)S(=O)(=O)c1ccccc1
Number of atoms40
Net Charge1
Forcefieldmultiple
Molecule ID763382
Tautomer Group IDNone
ChEMBL ID 3329442
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time11:09:29 (hh:mm:ss)

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